2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide

C22H23ClN4O4S2 — CID 118693409

IUPAC2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc2c(c1)N(c1nc(-c3ccc(Cl)s3)nc3c1CS(O)(O)C3)CC2
InChIInChI=1S/C22H23ClN4O4S2/c1-2-24-20(28)10-31-14-4-3-13-7-8-27(17(13)9-14)22-15-11-33(29,30)12-16(15)25-21(26-22)18-5-6-19(23)32-18/h3-6,9,29-30H,2,7-8,10-12H2,1H3,(H,24,28)
InChIKeyKLVRUHTVIIDUIN-UHFFFAOYSA-N
MW507.04 g/mol
LogP4.83
Rot. Bonds6

About 2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide

2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide (PubChem CID 118693409) has the molecular formula C22H23ClN4O4S2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide
PubChem CID118693409
Molecular FormulaC22H23ClN4O4S2
Molecular Weight507.04 g/mol
Exact Mass506.08
IUPAC Name2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc2c(c1)N(c1nc(-c3ccc(Cl)s3)nc3c1CS(O)(O)C3)CC2
InChIInChI=1S/C22H23ClN4O4S2/c1-2-24-20(28)10-31-14-4-3-13-7-8-27(17(13)9-14)22-15-11-33(29,30)12-16(15)25-21(26-22)18-5-6-19(23)32-18/h3-6,9,29-30H,2,7-8,10-12H2,1H3,(H,24,28)
InChIKeyKLVRUHTVIIDUIN-UHFFFAOYSA-N
XLogP4.83
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.04
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide with MolForge

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Related Compounds

2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide
CID 118693434
2-[[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-(oxetan-3-yl)acetamide
CID 118693465
2-[[1-[2-(3-fluoro-4-hydroxyphenyl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N,N-dimethylacetamide
CID 137006896
2-[[1-[2-(4-cyanophenyl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N,N-dimethylacetamide
CID 129308150
2-[1-[2-(5-fluorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid
CID 118693334
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-(4-cyanophenoxy)acetamide
CID 8780817
N-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 47157896
N-ethyl-2-[3-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]phenoxy]acetamide
CID 166209023
2-(3-aminophenoxy)-N-ethylacetamide
CID 16775097
4-[2-(ethylamino)-2-oxoethoxy]-2-fluorobenzoic acid
CID 107675462
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide
CID 119509433
ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate
CID 118693425

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide?
The IUPAC name of 2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide (CID 118693409) is 2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide.
What is the SMILES notation for 2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide?
The canonical SMILES for 2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide is CCNC(=O)COc1ccc2c(c1)N(c1nc(-c3ccc(Cl)s3)nc3c1CS(O)(O)C3)CC2.
What is the InChIKey of 2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide?
The InChIKey is KLVRUHTVIIDUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S2/c1-2-24-20(28)10-31-14-4-3-13-7-8-27(17(13)9-14)22-15-11-33(29,30)12-16(15)25-21(26-22)18-5-6-19(23)32-18/h3-6,9,29-30H,2,7-8,10-12H2,1H3,(H,24,28).
What are the key properties of 2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide?
2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide has a molecular weight of 507.04 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide is sourced from PubChem (CID 118693409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).